About: Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The protein-carbohydrate interactions play essential role in various biologically important issues as pathogene identification, host-guest recognition, intercellular signalling, cell growth and differentiation etc. Non-negligible part of protein-cabohydrate interactions is mediated by CH-pi interactions, which were proved to have strong dispersion character. This study introduces first systematic study of the nature of the CH-pi dispersion interactions between benzene as model for aromatic amino-acids in proteins and three carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose. The 3D relaxed scan of interaction energy (E) surface between carbohydrate and benzene was performed at SCC-DFTB-D level, followed by DFT-D BP/def2-TZVPP E evaluation and reoptimization of most stable structures. These structures were used for evaluation of E at MP2/CBS and CCSD(T)/CBS level. Obtained results show that E between apolar faces of carbohydrates and benzene grows up to -5. The protein-carbohydrate interactions play essential role in various biologically important issues as pathogene identification, host-guest recognition, intercellular signalling, cell growth and differentiation etc. Non-negligible part of protein-cabohydrate interactions is mediated by CH-pi interactions, which were proved to have strong dispersion character. This study introduces first systematic study of the nature of the CH-pi dispersion interactions between benzene as model for aromatic amino-acids in proteins and three carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose. The 3D relaxed scan of interaction energy (E) surface between carbohydrate and benzene was performed at SCC-DFTB-D level, followed by DFT-D BP/def2-TZVPP E evaluation and reoptimization of most stable structures. These structures were used for evaluation of E at MP2/CBS and CCSD(T)/CBS level. Obtained results show that E between apolar faces of carbohydrates and benzene grows up to -5. (en)
Title	Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods (en)
skos:prefLabel	Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods (en)
skos:notation	RIV/00216224:14740/11:00050284!RIV12-GA0-14740___
http://linked.open...avai/predkladatel	Středoevropský technologický institut
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GD301/09/H004), P(LC06030), S, Z(MSM0021622413)
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Kozmon, Stanislav Koča, Jaroslav
http://linked.open.../riv/druhVysledku	O - Ostatní výsledky nezařaditelné do žádného z výše uvedených druhů výsledku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	234080
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/11:00050284
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	CH-pi interactions saccharides benzene dispersion interaction DFT-D CCSD(T) (en)
http://linked.open.../riv/klicoveSlovo	CH-pi interactions saccharides benzene dispersion interaction DFT-D CCSD(T)
http://linked.open...ontrolniKodProRIV	[9E233B404175]
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Biomolecular centre
http://linked.open...UplatneniVysledku	2011
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Kozmon, Stanislav Matuška, Radek Spiwok, Vojtěch
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
http://localhost/t...ganizacniJednotka	14740

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